8009-4791 Screening compound: 2-fluoro-N-(2-{2-[2-(2-fluorobenzamido)phenyl]ethynyl}phenyl)benzamide

8009-4791 Screening compound: 2-fluoro-N-(2-{2-[2-(2-fluorobenzamido)phenyl]ethynyl}phenyl)benzamide
8009-4791 Screening compound: 2-fluoro-N-(2-{2-[2-(2-fluorobenzamido)phenyl]ethynyl}phenyl)benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 8009-4791
2-fluoro-N-(2-{2-[2-(2-fluorobenzamido)phenyl]ethynyl}phenyl)benzamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

8009-4791

Molecular Formula

C28H18F2N2O2 (C28 H18 F2 N2 O2)

Compound Name

2-fluoro-N-(2-{2-[2-(2-fluorobenzamido)phenyl]ethynyl}phenyl)benzamide

IUPAC name

2-fluoro-N-(2-{2-[2-(2-fluorobenzamido)phenyl]ethynyl}phenyl)benzamide

SMILES

O=C(c(cccc1)c1F)Nc(cccc1)c1C#Cc(cccc1)c1NC(c(cccc1)c1F)=O

InChI

InChI=1S/C28H18F2N2O2/c29-23-13-5-3-11-21(23)27(33)31-25-15-7-1-9-19(25)17-18-20-10-2-8-16-26(20)32-28(34)22-12-4-6-14-24(22)30/h1-16H,(H,31,33)(H,32,34)

InChI Key

LOMAQJXWYXIMTI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01309813

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.46

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

6.023

Distribution Coefficient, logD

6.009

Water Solubility, LogSw

-5.90

Polar Surface Area

44.754

Acid Dissociation Constant (pKa)

8.90

Base Dissociation Constant (pKb)

-4.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

0.00

8009-4791 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 8009-4791 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8009-4791?
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What is the minimum amount of 8009-4791 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8009-4791
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8009-4791
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 8009-4791 available by request